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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -129.285559 |
| Energy at 298.15K | |
| HF Energy | -129.032496 |
| Nuclear repulsion energy | 28.836186 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 2818 | 2740 | 122.70 | |||
| 2 | A' | 1550 | 1507 | 22.54 | |||
| 3 | A' | 1297 | 1261 | 8.67 |
| A | B | C |
|---|---|---|
| 18.17782 | 1.26576 | 1.18336 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.953 | 0.943 | 0.000 |
| N2 | 0.064 | 0.620 | 0.000 |
| O3 | 0.064 | -0.661 | 0.000 |
| H1 | N2 | O3 | |
|---|---|---|---|
| H1 | 1.0667 | 1.8986 | N2 | 1.0667 | 1.2810 | O3 | 1.8986 | 1.2810 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | N2 | O3 | 107.595 |